The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The co...

abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...


 Timo Harakka. 2022. Datakapitalismi kriisien maailmassa. Helsinki: Siltala. 168 s.

We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ‘‘heterostructures’’ composed of chemically well-defined atomic groups, and analyze the device characteristics in terms of the charge and potential response of these atomic groups to the perturbation induced by the metal-molecule coupling ...

The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) time-dependent DFT. We the thiophene PT polymers with degrees polymerization (DP) from 2 to 30 monomers (T1–T30) their derivatives. associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied (LUMO) band gaps, electron orb...

Chemical stabilities of six low-energy isomers of C24 derived from global-minimum search are investigated. The six isomers include one classical fullerene (isomer 1) whose cage is composed of only five- and six-membered rings (56-MRs), three nonclassical fullerene structures whose cages contain at least one four-membered ring (4-MR), one plate, and one monocyclic ring. Chemical and electronic p...

The central component of the programmable molecular switch recently demonstrated by Stoddart and Heath is [2]rotaxane, which consists of a cyclobis(paraquat-p-phenylene) shuttle (CBPQT(4+))(PF(6)(-))(4) (the ring) encircling a finger and moving between two stations, tetrathiafulvalene (TTF) and 1,5-dioxynaphthalene (DNP). As a step toward understanding the mechanism of this switch, we report he...

Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, hybrid, molecular weight, heat of formation and zero-point 60 normal branched alkanes were examined using topology indices. All the properties calculated semi-empirical self-consistent orbital theory. The relationship calculation with seven models indices based on degree and/or distance obtained in terms ...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...